Materials Data on H6PbCNCl3 by Materials Project
CH3NH3PbCl3 is Pb (Zr_0.50 Ti_0.48) O_3 structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional and consists of one methylammonium molecule and one PbCl3 framework. In the PbCl3 framework, Pb2+ is bonded to six Cl1- atoms to form corner-sharing PbCl6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Pb–Cl bond distances ranging from 2.88–2.99 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Pb2+ atoms. In the third Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Pb2+ atoms.